============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 23 0.840 -2.363 -30.466 -8.721 -99.200 -91.000 HIS 25 0.900 -0.090 -28.345 -5.678 -99.200 -91.000 PHE 26 1.000 4.683 -23.972 -4.497 -99.200 -91.000 HIS 37 0.900 -2.389 -38.418 -11.403 -99.200 -91.000 PHE 39 1.000 3.926 -35.292 -13.403 -99.200 -91.000 HIS 40 0.900 2.046 -29.742 -21.105 -99.200 -91.000 TRP 41 1.040 8.104 -30.714 -14.558 -99.200 -91.000 TRP6 41 1.020 8.583 -30.121 -12.280 -99.200 -91.000 HIS 42 0.900 3.896 -23.534 -15.844 -99.200 -91.000 PHE 48 1.000 6.539 -16.858 0.367 -99.200 -91.000 PHE 49 1.000 -1.559 -16.678 0.043 -99.200 -91.000 HIS 67 0.900 -12.941 -24.976 3.841 -99.200 -91.000 PHE 74 1.000 -10.615 -19.757 1.845 -99.200 -91.000 TRP 76 1.040 -5.936 -20.653 3.726 -99.200 -91.000 TRP6 76 1.020 -4.142 -21.550 5.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwqA5 GLY -4 HA2 0.00 -0.05 0.20 -0.51 4.01 3.66 2kwqA5 GLY -4 HA3 0.00 -0.02 0.13 -0.51 4.01 3.61 2kwqA5 PRO -3 HA 0.00 0.06 0.45 -0.51 4.44 4.44 2kwqA5 PRO -3 HB2 0.00 -0.12 0.03 -0.04 2.28 2.15 2kwqA5 PRO -3 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 2kwqA5 PRO -3 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2kwqA5 PRO -3 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2kwqA5 PRO -3 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 2kwqA5 PRO -3 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2kwqA5 MET -2 H 0.00 0.11 0.21 -0.55 8.47 8.25 2kwqA5 MET -2 HA 0.00 0.30 0.72 -0.75 4.52 4.78 2kwqA5 MET -2 HB2 0.01 0.07 0.06 -0.04 2.15 2.25 2kwqA5 MET -2 HB3 0.01 -0.03 0.04 -0.04 2.03 2.01 2kwqA5 MET -2 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.57 2kwqA5 MET -2 HG3 0.01 0.01 0.08 -0.04 2.56 2.61 2kwqA5 MET -2 HE3 0.01 0.06 -0.02 -0.04 2.10 2.10 2kwqA5 GLY -1 H 0.00 0.05 0.04 -0.55 8.43 7.98 2kwqA5 GLY -1 HA2 0.00 0.11 0.28 -0.51 4.01 3.89 2kwqA5 GLY -1 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2kwqA5 MET 755 H 0.00 0.09 -0.45 -0.55 8.47 7.57 2kwqA5 MET 755 HA -0.00 0.09 0.51 -0.75 4.52 4.37 2kwqA5 MET 755 HB2 -0.00 0.10 -0.05 -0.04 2.15 2.16 2kwqA5 MET 755 HB3 -0.00 -0.00 0.09 -0.04 2.03 2.08 2kwqA5 MET 755 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 2kwqA5 MET 755 HG3 -0.00 0.01 -0.02 -0.04 2.56 2.51 2kwqA5 MET 755 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2kwqA5 GLN 756 H 0.00 0.41 -0.35 -0.55 8.47 7.99 2kwqA5 GLN 756 HA 0.00 0.06 0.30 -0.75 4.36 3.97 2kwqA5 GLN 756 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 2kwqA5 GLN 756 HB3 0.00 -0.06 0.07 -0.04 2.02 2.00 2kwqA5 GLN 756 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.29 2kwqA5 GLN 756 HG3 0.00 0.06 -0.42 -0.04 2.39 1.99 2kwqA5 GLN 756 HE21 0.00 0.09 -0.04 -0.04 6.97 6.98 2kwqA5 GLN 756 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.58 2kwqA5 SER 757 H 0.00 0.16 -0.58 -0.55 8.46 7.49 2kwqA5 SER 757 HA 0.01 0.06 0.56 -0.75 4.49 4.36 2kwqA5 SER 757 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2kwqA5 SER 757 HB3 0.00 0.02 -0.02 -0.04 3.93 3.88 2kwqA5 ILE 758 H 0.01 0.22 0.24 -0.55 8.25 8.18 2kwqA5 ILE 758 HA 0.01 0.15 0.79 -0.75 4.18 4.38 2kwqA5 ILE 758 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2kwqA5 ILE 758 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 2kwqA5 ILE 758 HG13 0.01 0.12 -0.33 -0.04 1.21 0.97 2kwqA5 ILE 758 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.89 2kwqA5 ILE 758 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2kwqA5 ARG 759 H 0.02 0.21 0.09 -0.55 8.46 8.23 2kwqA5 ARG 759 HA 0.06 0.05 0.41 -0.75 4.34 4.11 2kwqA5 ARG 759 HB2 0.06 -0.15 0.29 -0.04 1.90 2.06 2kwqA5 ARG 759 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 2kwqA5 ARG 759 HG2 0.01 -0.01 0.05 -0.04 1.67 1.69 2kwqA5 ARG 759 HG3 0.02 0.06 0.01 -0.04 1.67 1.72 2kwqA5 ARG 759 HD2 0.01 0.01 -0.11 -0.04 3.22 3.08 2kwqA5 ARG 759 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 2kwqA5 GLU 760 H 0.06 0.44 -0.61 -0.55 8.60 7.95 2kwqA5 GLU 760 HA 0.09 0.11 0.56 -0.75 4.29 4.29 2kwqA5 GLU 760 HB2 -0.08 0.06 0.02 -0.04 2.09 2.05 2kwqA5 GLU 760 HB3 -0.12 0.09 0.10 -0.04 1.99 2.01 2kwqA5 GLU 760 HG2 -0.00 -0.13 -0.28 -0.04 2.34 1.88 2kwqA5 GLU 760 HG3 -0.00 -0.02 -0.17 -0.04 2.34 2.11 2kwqA5 GLN 761 H -0.01 0.37 0.26 -0.55 8.47 8.54 2kwqA5 GLN 761 HA 0.03 0.12 0.91 -0.75 4.36 4.66 2kwqA5 GLN 761 HB2 0.04 0.04 0.07 -0.04 2.15 2.26 2kwqA5 GLN 761 HB3 0.08 0.05 -0.20 -0.04 2.02 1.90 2kwqA5 GLN 761 HG2 0.17 -0.03 0.05 -0.04 2.40 2.55 2kwqA5 GLN 761 HG3 0.05 0.04 -0.13 -0.04 2.39 2.32 2kwqA5 GLN 761 HE21 0.22 -0.02 -0.06 -0.04 6.97 7.06 2kwqA5 GLN 761 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 2kwqA5 SER 762 H 0.02 0.12 0.21 -0.55 8.46 8.26 2kwqA5 SER 762 HA 0.03 0.20 0.73 -0.75 4.49 4.69 2kwqA5 SER 762 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 2kwqA5 SER 762 HB3 0.03 0.05 0.13 -0.04 3.93 4.10 2kwqA5 CYS 763 H 0.04 0.63 0.40 -0.55 8.50 9.03 2kwqA5 CYS 763 HA 0.04 0.08 0.63 -0.75 4.58 4.59 2kwqA5 CYS 763 HB2 0.08 0.03 0.12 -0.04 2.97 3.15 2kwqA5 CYS 763 HB3 0.03 0.10 -0.21 -0.04 2.97 2.85 2kwqA5 ARG 764 H 0.09 0.15 0.20 -0.55 8.46 8.35 2kwqA5 ARG 764 HA 0.10 0.16 1.03 -0.75 4.34 4.88 2kwqA5 ARG 764 HB2 0.07 -0.05 0.15 -0.04 1.90 2.02 2kwqA5 ARG 764 HB3 0.17 0.01 0.12 -0.04 1.80 2.06 2kwqA5 ARG 764 HG2 0.41 0.12 0.15 -0.04 1.67 2.30 2kwqA5 ARG 764 HG3 0.14 -0.01 0.09 -0.04 1.67 1.85 2kwqA5 ARG 764 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 2kwqA5 ARG 764 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 2kwqA5 VAL 765 H 0.09 0.82 0.43 -0.55 8.24 9.02 2kwqA5 VAL 765 HA 0.01 0.22 0.85 -0.75 4.13 4.46 2kwqA5 VAL 765 HB -0.21 0.04 -0.11 -0.04 2.12 1.80 2kwqA5 VAL 765 HG13 0.05 -0.03 -0.45 -0.04 0.97 0.51 2kwqA5 VAL 765 HG23 -0.67 -0.03 -0.52 -0.04 0.95 -0.31 2kwqA5 VAL 766 H -0.30 0.81 0.22 -0.55 8.24 8.42 2kwqA5 VAL 766 HA -0.39 0.24 0.92 -0.75 4.13 4.15 2kwqA5 VAL 766 HB -2.30 0.08 -0.30 -0.04 2.12 -0.44 2kwqA5 VAL 766 HG13 -0.68 -0.01 -0.48 -0.04 0.97 -0.24 2kwqA5 VAL 766 HG23 -0.98 -0.02 -0.39 -0.04 0.95 -0.48 2kwqA5 THR 767 H -0.04 0.75 0.28 -0.55 8.28 8.72 2kwqA5 THR 767 HA -0.19 0.26 1.01 -0.75 4.39 4.72 2kwqA5 THR 767 HB -0.03 -0.00 0.15 -0.04 4.32 4.40 2kwqA5 THR 767 HG23 -0.14 0.00 -0.28 -0.04 1.22 0.76 2kwqA5 CYS 768 H -0.53 0.57 0.26 -0.55 8.50 8.26 2kwqA5 CYS 768 HA 0.01 0.17 0.82 -0.75 4.58 4.82 2kwqA5 CYS 768 HB2 -0.47 0.04 0.09 -0.04 2.97 2.58 2kwqA5 CYS 768 HB3 -0.91 -0.06 0.20 -0.04 2.97 2.16 2kwqA5 LYS 769 H -0.06 0.65 0.37 -0.55 8.42 8.82 2kwqA5 LYS 769 HA -0.16 0.10 0.44 -0.75 4.32 3.95 2kwqA5 LYS 769 HB2 -0.10 -0.00 -0.01 -0.04 1.87 1.72 2kwqA5 LYS 769 HB3 -0.12 0.04 0.03 -0.04 1.79 1.69 2kwqA5 LYS 769 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 2kwqA5 LYS 769 HG3 -0.05 0.02 -0.15 -0.04 1.46 1.24 2kwqA5 LYS 769 HD2 -0.27 -0.02 -0.14 -0.04 1.69 1.22 2kwqA5 LYS 769 HD3 -0.74 0.00 -0.07 -0.04 1.68 0.84 2kwqA5 LYS 769 HE2 -0.21 0.01 -0.01 -0.04 2.99 2.74 2kwqA5 LYS 769 HE3 -0.38 0.01 -0.04 -0.04 2.99 2.54 2kwqA5 THR 770 H -0.14 0.09 -0.06 -0.55 8.28 7.62 2kwqA5 THR 770 HA -0.18 0.18 0.52 -0.75 4.39 4.15 2kwqA5 THR 770 HB -0.54 -0.08 0.11 -0.04 4.32 3.77 2kwqA5 THR 770 HG23 -0.58 0.04 -0.02 -0.04 1.22 0.62 2kwqA5 CYS 771 H -0.15 -0.04 -0.12 -0.55 8.50 7.64 2kwqA5 CYS 771 HA -0.01 0.20 0.56 -0.75 4.58 4.57 2kwqA5 CYS 771 HB2 -0.03 -0.07 0.02 -0.04 2.97 2.85 2kwqA5 CYS 771 HB3 0.25 0.05 0.02 -0.04 2.97 3.25 2kwqA5 LYS 772 H -0.17 0.19 -0.13 -0.55 8.42 7.75 2kwqA5 LYS 772 HA -0.13 0.09 0.29 -0.75 4.32 3.83 2kwqA5 LYS 772 HB2 -0.03 0.13 0.00 -0.04 1.87 1.93 2kwqA5 LYS 772 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 2kwqA5 LYS 772 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 2kwqA5 LYS 772 HG3 -0.09 0.05 -0.07 -0.04 1.46 1.31 2kwqA5 LYS 772 HD2 -0.08 -0.13 -0.73 -0.04 1.69 0.72 2kwqA5 LYS 772 HD3 -0.05 -0.01 -0.23 -0.04 1.68 1.36 2kwqA5 LYS 772 HE2 -0.06 -0.09 -0.03 -0.04 2.99 2.76 2kwqA5 LYS 772 HE3 -0.09 0.22 0.01 -0.04 2.99 3.09 2kwqA5 TYR 773 H -0.39 0.16 0.11 -0.55 8.29 7.62 2kwqA5 TYR 773 HA -0.10 0.17 0.64 -0.75 4.56 4.51 2kwqA5 TYR 773 HB2 -0.20 -0.00 0.06 -0.04 3.06 2.87 2kwqA5 TYR 773 HB3 -0.14 0.13 -0.14 -0.04 2.98 2.80 2kwqA5 TYR 773 HD2 -0.38 0.09 -0.40 -0.04 7.15 6.41 2kwqA5 TYR 773 HE2 -0.34 0.02 -0.06 -0.04 6.85 6.43 2kwqA5 THR 774 H 0.07 0.21 0.15 -0.55 8.28 8.16 2kwqA5 THR 774 HA -0.09 0.29 1.03 -0.75 4.39 4.86 2kwqA5 THR 774 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 2kwqA5 THR 774 HG23 0.01 0.01 -0.28 -0.04 1.22 0.92 2kwqA5 HIS 775 H -0.08 0.72 0.29 -0.55 8.41 8.80 2kwqA5 HIS 775 HA -0.54 0.11 0.70 -0.75 4.63 4.15 2kwqA5 HIS 775 HB2 -0.02 0.06 0.00 -0.04 3.26 3.27 2kwqA5 HIS 775 HB3 -0.25 -0.09 0.16 -0.04 3.20 2.98 2kwqA5 HIS 775 HD2 -0.22 0.21 0.02 -0.04 6.97 6.93 2kwqA5 HIS 775 HE1 -0.35 -0.01 0.00 -0.04 7.75 7.35 2kwqA5 PHE 776 H -1.03 0.14 0.14 -0.55 8.34 7.03 2kwqA5 PHE 776 HA -0.00 0.15 0.62 -0.75 4.62 4.63 2kwqA5 PHE 776 HB2 0.01 0.00 0.02 -0.04 3.15 3.15 2kwqA5 PHE 776 HB3 0.03 0.11 0.08 -0.04 3.06 3.24 2kwqA5 PHE 776 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.18 2kwqA5 PHE 776 HE2 -0.10 0.04 -0.15 -0.04 7.38 7.12 2kwqA5 PHE 776 HZ -0.09 -0.02 -0.47 -0.04 7.32 6.70 2kwqA5 LYS 777 H 0.06 0.07 -0.01 -0.55 8.42 7.98 2kwqA5 LYS 777 HA -0.04 0.19 0.58 -0.75 4.32 4.30 2kwqA5 LYS 777 HB2 0.13 -0.08 -0.06 -0.04 1.87 1.82 2kwqA5 LYS 777 HB3 0.14 0.11 -0.00 -0.04 1.79 1.99 2kwqA5 LYS 777 HG2 0.33 0.11 -0.08 -0.04 1.46 1.78 2kwqA5 LYS 777 HG3 0.24 -0.10 -0.49 -0.04 1.46 1.08 2kwqA5 LYS 777 HD2 0.12 -0.05 -0.07 -0.04 1.69 1.65 2kwqA5 LYS 777 HD3 0.14 0.02 -0.05 -0.04 1.68 1.75 2kwqA5 LYS 777 HE2 0.13 0.03 -0.05 -0.04 2.99 3.06 2kwqA5 LYS 777 HE3 0.11 -0.02 -0.07 -0.04 2.99 2.98 2kwqA5 PRO 778 HA -0.18 0.04 0.50 -0.51 4.44 4.30 2kwqA5 PRO 778 HB2 -0.41 0.02 -0.08 -0.04 2.28 1.76 2kwqA5 PRO 778 HB3 -1.13 0.02 -0.05 -0.04 2.02 0.82 2kwqA5 PRO 778 HG2 -0.11 0.04 -0.04 -0.04 2.03 1.88 2kwqA5 PRO 778 HG3 -0.49 0.08 -0.04 -0.04 2.03 1.54 2kwqA5 PRO 778 HD2 0.11 0.12 0.14 -0.04 3.68 4.00 2kwqA5 PRO 778 HD3 -0.50 0.16 0.05 -0.04 3.65 3.32 2kwqA5 LYS 779 H 0.06 0.07 0.13 -0.55 8.42 8.13 2kwqA5 LYS 779 HA 0.05 0.20 0.52 -0.75 4.32 4.35 2kwqA5 LYS 779 HB2 0.07 -0.14 0.10 -0.04 1.87 1.86 2kwqA5 LYS 779 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 2kwqA5 LYS 779 HG2 0.10 0.10 0.01 -0.04 1.46 1.63 2kwqA5 LYS 779 HG3 0.16 0.00 0.07 -0.04 1.46 1.66 2kwqA5 LYS 779 HD2 0.04 0.03 0.03 -0.04 1.69 1.76 2kwqA5 LYS 779 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 2kwqA5 LYS 779 HE2 0.05 -0.10 0.02 -0.04 2.99 2.91 2kwqA5 LYS 779 HE3 0.01 0.08 0.01 -0.04 2.99 3.05 2kwqA5 GLU 780 H 0.04 0.22 0.17 -0.55 8.60 8.48 2kwqA5 GLU 780 HA 0.04 0.15 0.38 -0.75 4.29 4.10 2kwqA5 GLU 780 HB2 0.03 -0.01 0.11 -0.04 2.09 2.17 2kwqA5 GLU 780 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 2kwqA5 GLU 780 HG2 0.03 0.07 0.05 -0.04 2.34 2.44 2kwqA5 GLU 780 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2kwqA5 THR 781 H 0.02 0.06 -0.14 -0.55 8.28 7.66 2kwqA5 THR 781 HA -0.02 0.14 0.49 -0.75 4.39 4.26 2kwqA5 THR 781 HB -0.03 0.08 -0.02 -0.04 4.32 4.32 2kwqA5 THR 781 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 2kwqA5 CYS 782 H -0.02 -0.01 -0.29 -0.55 8.50 7.63 2kwqA5 CYS 782 HA -0.60 0.08 0.34 -0.75 4.58 3.65 2kwqA5 CYS 782 HB2 0.08 0.02 0.11 -0.04 2.97 3.14 2kwqA5 CYS 782 HB3 0.29 0.05 -0.02 -0.04 2.97 3.24 2kwqA5 VAL 783 H 0.07 0.57 -0.17 -0.55 8.24 8.16 2kwqA5 VAL 783 HA 0.27 0.08 0.47 -0.75 4.13 4.20 2kwqA5 VAL 783 HB 0.08 0.04 0.07 -0.04 2.12 2.27 2kwqA5 VAL 783 HG13 0.12 0.01 -0.09 -0.04 0.97 0.97 2kwqA5 VAL 783 HG23 0.14 0.01 -0.10 -0.04 0.95 0.95 2kwqA5 SER 784 H 0.02 0.48 -0.13 -0.55 8.46 8.28 2kwqA5 SER 784 HA 0.03 0.05 0.40 -0.75 4.49 4.22 2kwqA5 SER 784 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2kwqA5 SER 784 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.04 2kwqA5 GLU 785 H -0.07 0.54 -0.10 -0.55 8.60 8.42 2kwqA5 GLU 785 HA 0.01 0.08 0.52 -0.75 4.29 4.15 2kwqA5 GLU 785 HB2 -0.31 -0.00 0.05 -0.04 2.09 1.79 2kwqA5 GLU 785 HB3 0.07 -0.03 0.07 -0.04 1.99 2.05 2kwqA5 GLU 785 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2kwqA5 GLU 785 HG3 -0.02 -0.09 -0.02 -0.04 2.34 2.17 2kwqA5 ASN 786 H 0.02 0.19 -0.64 -0.55 8.53 7.54 2kwqA5 ASN 786 HA 0.02 0.08 0.31 -0.75 4.76 4.42 2kwqA5 ASN 786 HB2 0.02 0.09 -0.01 -0.04 2.88 2.94 2kwqA5 ASN 786 HB3 -0.00 -0.07 0.13 -0.04 2.79 2.81 2kwqA5 ASN 786 HD21 0.02 -0.00 -0.25 -0.04 7.03 6.76 2kwqA5 ASN 786 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 2kwqA5 HIS 787 H 0.08 0.48 0.02 -0.55 8.41 8.44 2kwqA5 HIS 787 HA -0.11 0.05 0.54 -0.75 4.63 4.36 2kwqA5 HIS 787 HB2 0.15 -0.02 0.03 -0.04 3.26 3.38 2kwqA5 HIS 787 HB3 -0.03 -0.12 0.05 -0.04 3.20 3.06 2kwqA5 HIS 787 HD2 -0.01 0.17 -0.27 -0.04 6.97 6.82 2kwqA5 HIS 787 HE1 0.05 0.01 -0.08 -0.04 7.75 7.68 2kwqA5 ASP 788 H -0.17 0.05 0.19 -0.55 8.40 7.92 2kwqA5 ASP 788 HA -0.46 0.19 0.74 -0.75 4.63 4.35 2kwqA5 ASP 788 HB2 -0.12 -0.08 0.12 -0.04 2.71 2.58 2kwqA5 ASP 788 HB3 -0.08 0.04 0.03 -0.04 2.70 2.65 2kwqA5 PHE 789 H -0.23 0.31 0.21 -0.55 8.34 8.07 2kwqA5 PHE 789 HA -0.06 0.11 0.93 -0.75 4.62 4.84 2kwqA5 PHE 789 HB2 -0.25 0.02 -0.25 -0.04 3.15 2.63 2kwqA5 PHE 789 HB3 -0.24 -0.01 -0.18 -0.04 3.06 2.59 2kwqA5 PHE 789 HD2 0.06 -0.04 -0.20 -0.04 7.28 7.06 2kwqA5 PHE 789 HE2 0.11 -0.06 -0.16 -0.04 7.38 7.23 2kwqA5 PHE 789 HZ 0.07 0.00 -0.17 -0.04 7.32 7.18 2kwqA5 HIS 790 H 0.15 0.66 0.30 -0.55 8.41 8.97 2kwqA5 HIS 790 HA 0.15 0.13 0.86 -0.75 4.63 5.01 2kwqA5 HIS 790 HB2 -0.01 -0.03 0.17 -0.04 3.26 3.36 2kwqA5 HIS 790 HB3 0.05 0.08 0.00 -0.04 3.20 3.29 2kwqA5 HIS 790 HD2 0.01 -0.09 -0.48 -0.04 6.97 6.37 2kwqA5 HIS 790 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2kwqA5 TRP 791 H 0.41 0.16 0.15 -0.55 7.97 8.14 2kwqA5 TRP 791 HA 0.13 0.23 0.96 -0.75 4.62 5.19 2kwqA5 TRP 791 HB2 0.07 -0.03 0.12 -0.04 3.23 3.35 2kwqA5 TRP 791 HB3 0.05 0.07 0.08 -0.04 3.23 3.39 2kwqA5 TRP 791 HD1 0.13 0.01 -0.06 -0.04 7.22 7.26 2kwqA5 TRP 791 HE1 0.10 0.00 -0.08 -0.04 10.20 10.18 2kwqA5 TRP 791 HE3 -0.01 0.14 -0.07 -0.04 7.59 7.61 2kwqA5 TRP 791 HZ2 -0.12 -0.02 -0.04 -0.04 7.44 7.21 2kwqA5 TRP 791 HZ3 -0.00 0.20 -0.09 -0.04 7.13 7.19 2kwqA5 TRP 791 HH2 -0.04 -0.03 0.03 -0.04 7.19 7.11 2kwqA5 HIS 792 H 0.26 0.74 0.39 -0.55 8.41 9.25 2kwqA5 HIS 792 HA 0.14 0.06 0.50 -0.75 4.63 4.57 2kwqA5 HIS 792 HB2 0.08 -0.06 0.17 -0.04 3.26 3.41 2kwqA5 HIS 792 HB3 0.11 0.13 -0.14 -0.04 3.20 3.26 2kwqA5 HIS 792 HD2 0.05 0.06 -0.34 -0.04 6.97 6.69 2kwqA5 HIS 792 HE1 0.00 -0.02 -0.15 -0.04 7.75 7.54 2kwqA5 ASN 793 H 0.21 0.16 0.20 -0.55 8.53 8.55 2kwqA5 ASN 793 HA 0.04 0.21 1.11 -0.75 4.76 5.36 2kwqA5 ASN 793 HB2 0.09 -0.04 0.12 -0.04 2.88 3.00 2kwqA5 ASN 793 HB3 0.06 0.07 0.13 -0.04 2.79 3.01 2kwqA5 ASN 793 HD21 0.06 0.32 -0.18 -0.04 7.03 7.19 2kwqA5 ASN 793 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.60 2kwqA5 GLY 794 H 0.03 0.65 0.32 -0.55 8.43 8.89 2kwqA5 GLY 794 HA2 0.05 0.11 0.51 -0.51 4.01 4.18 2kwqA5 GLY 794 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 2kwqA5 VAL 795 H 0.04 0.25 0.14 -0.55 8.24 8.12 2kwqA5 VAL 795 HA 0.02 0.19 0.80 -0.75 4.13 4.39 2kwqA5 VAL 795 HB 0.01 -0.00 0.02 -0.04 2.12 2.10 2kwqA5 VAL 795 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.66 2kwqA5 VAL 795 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.66 2kwqA5 LYS 796 H -0.03 0.50 0.25 -0.55 8.42 8.58 2kwqA5 LYS 796 HA 0.03 0.22 0.79 -0.75 4.32 4.61 2kwqA5 LYS 796 HB2 -0.15 -0.03 0.01 -0.04 1.87 1.66 2kwqA5 LYS 796 HB3 0.04 -0.06 -0.07 -0.04 1.79 1.66 2kwqA5 LYS 796 HG2 -0.10 0.05 0.16 -0.04 1.46 1.52 2kwqA5 LYS 796 HG3 -0.28 -0.01 -0.14 -0.04 1.46 0.99 2kwqA5 LYS 796 HD2 -0.07 0.03 -0.10 -0.04 1.69 1.51 2kwqA5 LYS 796 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 2kwqA5 LYS 796 HE2 -0.35 -0.01 -0.07 -0.04 2.99 2.52 2kwqA5 LYS 796 HE3 -0.86 -0.04 -0.07 -0.04 2.99 1.98 2kwqA5 ARG 797 H -0.22 0.61 0.39 -0.55 8.46 8.69 2kwqA5 ARG 797 HA -0.75 0.15 0.82 -0.75 4.34 3.81 2kwqA5 ARG 797 HB2 0.07 0.03 -0.07 -0.04 1.90 1.89 2kwqA5 ARG 797 HB3 -0.25 0.02 -0.06 -0.04 1.80 1.47 2kwqA5 ARG 797 HG2 -0.15 0.04 -0.40 -0.04 1.67 1.11 2kwqA5 ARG 797 HG3 -0.07 0.04 -0.40 -0.04 1.67 1.20 2kwqA5 ARG 797 HD2 0.05 0.03 -0.59 -0.04 3.22 2.68 2kwqA5 ARG 797 HD3 0.03 -0.02 -0.25 -0.04 3.22 2.94 2kwqA5 PHE 798 H -0.60 0.30 0.24 -0.55 8.34 7.73 2kwqA5 PHE 798 HA -0.17 0.10 0.75 -0.75 4.62 4.55 2kwqA5 PHE 798 HB2 -0.20 0.23 0.03 -0.04 3.15 3.17 2kwqA5 PHE 798 HB3 -0.13 -0.01 0.03 -0.04 3.06 2.91 2kwqA5 PHE 798 HD2 -0.11 0.12 -0.09 -0.04 7.28 7.15 2kwqA5 PHE 798 HE2 -0.11 -0.01 -0.13 -0.04 7.38 7.09 2kwqA5 PHE 798 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.11 2kwqA5 PHE 799 H 0.10 0.63 0.43 -0.55 8.34 8.95 2kwqA5 PHE 799 HA 0.08 0.28 1.03 -0.75 4.62 5.26 2kwqA5 PHE 799 HB2 -0.34 -0.10 -0.09 -0.04 3.15 2.58 2kwqA5 PHE 799 HB3 0.05 -0.03 -0.07 -0.04 3.06 2.98 2kwqA5 PHE 799 HD2 -0.08 -0.04 -0.36 -0.04 7.28 6.76 2kwqA5 PHE 799 HE2 -0.07 0.09 -0.18 -0.04 7.38 7.18 2kwqA5 PHE 799 HZ -0.06 0.10 -0.40 -0.04 7.32 6.92 2kwqA5 LYS 800 H 0.34 0.68 0.39 -0.55 8.42 9.28 2kwqA5 LYS 800 HA 0.38 0.16 0.96 -0.75 4.32 5.06 2kwqA5 LYS 800 HB2 0.13 0.00 -0.14 -0.04 1.87 1.82 2kwqA5 LYS 800 HB3 0.12 0.03 0.03 -0.04 1.79 1.93 2kwqA5 LYS 800 HG2 0.07 0.04 -0.19 -0.04 1.46 1.34 2kwqA5 LYS 800 HG3 0.10 0.07 -0.04 -0.04 1.46 1.56 2kwqA5 LYS 800 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.62 2kwqA5 LYS 800 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 2kwqA5 LYS 800 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 2kwqA5 LYS 800 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 2kwqA5 CYS 801 H 0.13 0.72 0.28 -0.55 8.50 9.09 2kwqA5 CYS 801 HA -0.24 0.29 0.68 -0.75 4.58 4.56 2kwqA5 CYS 801 HB2 -1.11 0.00 -0.07 -0.04 2.97 1.76 2kwqA5 CYS 801 HB3 -0.27 -0.07 0.10 -0.04 2.97 2.69 2kwqA5 PRO 802 HA -0.04 0.14 0.31 -0.51 4.44 4.34 2kwqA5 PRO 802 HB2 -0.06 0.04 0.01 -0.04 2.28 2.23 2kwqA5 PRO 802 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 2kwqA5 PRO 802 HG2 -0.13 -0.06 0.06 -0.04 2.03 1.85 2kwqA5 PRO 802 HG3 -0.10 0.10 0.08 -0.04 2.03 2.07 2kwqA5 PRO 802 HD2 -0.26 -0.02 0.19 -0.04 3.68 3.56 2kwqA5 PRO 802 HD3 -0.11 0.34 0.19 -0.04 3.65 4.03 2kwqA5 CYS 803 H -0.12 -0.00 -0.36 -0.55 8.50 7.47 2kwqA5 CYS 803 HA -0.05 0.18 0.57 -0.75 4.58 4.53 2kwqA5 CYS 803 HB2 -0.05 0.09 0.08 -0.04 2.97 3.04 2kwqA5 CYS 803 HB3 -0.08 0.00 0.04 -0.04 2.97 2.89 2kwqA5 GLY 804 H -0.04 0.43 -0.26 -0.55 8.43 8.01 2kwqA5 GLY 804 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 2kwqA5 GLY 804 HA3 0.00 0.14 0.68 -0.51 4.01 4.32 2kwqA5 ASN 805 H -0.02 -0.07 -0.14 -0.55 8.53 7.76 2kwqA5 ASN 805 HA 0.08 0.15 0.57 -0.75 4.76 4.80 2kwqA5 ASN 805 HB2 0.02 0.04 0.05 -0.04 2.88 2.94 2kwqA5 ASN 805 HB3 -0.04 -0.13 0.06 -0.04 2.79 2.64 2kwqA5 ASN 805 HD21 0.07 -0.21 0.02 -0.04 7.03 6.86 2kwqA5 ASN 805 HD22 0.25 0.05 0.03 -0.04 7.74 8.04 2kwqA5 ARG 806 H 0.19 0.17 0.24 -0.55 8.46 8.51 2kwqA5 ARG 806 HA 0.42 0.18 0.99 -0.75 4.34 5.17 2kwqA5 ARG 806 HB2 0.10 -0.06 0.06 -0.04 1.90 1.96 2kwqA5 ARG 806 HB3 0.12 0.13 0.17 -0.04 1.80 2.18 2kwqA5 ARG 806 HG2 0.15 0.02 -0.11 -0.04 1.67 1.69 2kwqA5 ARG 806 HG3 0.10 0.07 -0.27 -0.04 1.67 1.53 2kwqA5 ARG 806 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2kwqA5 ARG 806 HD3 0.04 0.01 -0.05 -0.04 3.22 3.19 2kwqA5 THR 807 H 0.09 0.73 0.38 -0.55 8.28 8.94 2kwqA5 THR 807 HA -0.01 0.09 0.55 -0.75 4.39 4.27 2kwqA5 THR 807 HB -0.32 0.04 -0.21 -0.04 4.32 3.78 2kwqA5 THR 807 HG23 -1.19 0.00 -0.20 -0.04 1.22 -0.22 2kwqA5 ILE 808 H -0.03 0.21 0.24 -0.55 8.25 8.13 2kwqA5 ILE 808 HA 0.12 0.33 1.00 -0.75 4.18 4.87 2kwqA5 ILE 808 HB 0.09 -0.07 0.05 -0.04 1.89 1.92 2kwqA5 ILE 808 HG12 0.23 0.13 -0.20 -0.04 1.49 1.61 2kwqA5 ILE 808 HG13 0.06 -0.11 -0.25 -0.04 1.21 0.87 2kwqA5 ILE 808 HG23 -0.17 0.01 -0.04 -0.04 0.93 0.70 2kwqA5 ILE 808 HD13 0.02 0.00 -0.07 -0.04 0.88 0.80 2kwqA5 SER 809 H 0.18 0.80 0.39 -0.55 8.46 9.28 2kwqA5 SER 809 HA 0.03 0.09 0.71 -0.75 4.49 4.56 2kwqA5 SER 809 HB2 -0.16 0.00 -0.14 -0.04 3.95 3.61 2kwqA5 SER 809 HB3 0.05 0.21 -0.10 -0.04 3.93 4.05 2kwqA5 LEU 810 H -0.03 0.11 0.19 -0.55 8.37 8.09 2kwqA5 LEU 810 HA 0.07 0.33 0.88 -0.75 4.35 4.88 2kwqA5 LEU 810 HB2 -0.03 -0.00 0.06 -0.04 1.64 1.63 2kwqA5 LEU 810 HB3 0.02 0.02 0.06 -0.04 1.64 1.69 2kwqA5 LEU 810 HG -0.21 -0.10 -0.15 -0.04 1.64 1.13 2kwqA5 LEU 810 HD13 -0.11 0.03 -0.32 -0.04 0.93 0.49 2kwqA5 LEU 810 HD23 0.19 -0.00 -0.30 -0.04 0.89 0.73 2kwqA5 ASP 811 H 0.01 -0.11 -0.03 -0.55 8.40 7.73 2kwqA5 ASP 811 HA 0.03 0.16 0.59 -0.75 4.63 4.66 2kwqA5 ASP 811 HB2 -0.05 0.02 -0.00 -0.04 2.71 2.64 2kwqA5 ASP 811 HB3 -0.01 0.00 0.09 -0.04 2.70 2.74 2kwqA5 ARG 812 H 0.05 0.14 0.10 -0.55 8.46 8.19 2kwqA5 ARG 812 HA 0.18 0.12 0.35 -0.75 4.34 4.24 2kwqA5 ARG 812 HB2 0.09 0.03 0.10 -0.04 1.90 2.08 2kwqA5 ARG 812 HB3 0.06 0.01 0.09 -0.04 1.80 1.92 2kwqA5 ARG 812 HG2 0.04 -0.07 0.05 -0.04 1.67 1.65 2kwqA5 ARG 812 HG3 0.05 0.06 -0.20 -0.04 1.67 1.54 2kwqA5 ARG 812 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2kwqA5 ARG 812 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 2kwqA5 LEU 813 H -0.05 0.05 -0.52 -0.55 8.37 7.29 2kwqA5 LEU 813 HA -0.84 0.10 0.24 -0.75 4.35 3.10 2kwqA5 LEU 813 HB2 0.03 0.09 -0.22 -0.04 1.64 1.50 2kwqA5 LEU 813 HB3 -0.00 -0.06 -0.11 -0.04 1.64 1.42 2kwqA5 LEU 813 HG -0.01 0.15 -0.08 -0.04 1.64 1.66 2kwqA5 LEU 813 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 2kwqA5 LEU 813 HD23 0.22 -0.02 -0.07 -0.04 0.89 0.98 2kwqA5 PRO 814 HA -0.25 0.02 0.52 -0.51 4.44 4.21 2kwqA5 PRO 814 HB2 -0.45 -0.03 -0.02 -0.04 2.28 1.73 2kwqA5 PRO 814 HB3 -0.55 0.03 -0.02 -0.04 2.02 1.44 2kwqA5 PRO 814 HG2 -1.07 0.08 -0.07 -0.04 2.03 0.92 2kwqA5 PRO 814 HG3 -1.47 0.01 -0.11 -0.04 2.03 0.42 2kwqA5 PRO 814 HD2 -0.91 0.13 0.05 -0.04 3.68 2.91 2kwqA5 PRO 814 HD3 -2.29 0.16 -0.07 -0.04 3.65 1.41 2kwqA5 LYS 815 H -0.04 0.07 0.17 -0.55 8.42 8.06 2kwqA5 LYS 815 HA 0.10 0.18 0.55 -0.75 4.32 4.39 2kwqA5 LYS 815 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2kwqA5 LYS 815 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 2kwqA5 LYS 815 HG2 -0.01 -0.10 0.13 -0.04 1.46 1.44 2kwqA5 LYS 815 HG3 0.03 0.02 -0.15 -0.04 1.46 1.32 2kwqA5 LYS 815 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2kwqA5 LYS 815 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 2kwqA5 LYS 815 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 2kwqA5 LYS 815 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2kwqA5 LYS 816 H 0.11 -0.07 -0.05 -0.55 8.42 7.85 2kwqA5 LYS 816 HA 0.23 0.08 0.31 -0.75 4.32 4.19 2kwqA5 LYS 816 HB2 0.19 0.13 0.03 -0.04 1.87 2.18 2kwqA5 LYS 816 HB3 0.09 -0.03 0.06 -0.04 1.79 1.87 2kwqA5 LYS 816 HG2 -0.03 -0.11 0.05 -0.04 1.46 1.33 2kwqA5 LYS 816 HG3 0.11 0.00 -0.09 -0.04 1.46 1.44 2kwqA5 LYS 816 HD2 0.15 0.12 -0.06 -0.04 1.69 1.86 2kwqA5 LYS 816 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2kwqA5 LYS 816 HE2 -0.24 -0.03 -0.08 -0.04 2.99 2.60 2kwqA5 LYS 816 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2kwqA5 HIS 817 H 0.39 0.08 0.11 -0.55 8.41 8.45 2kwqA5 HIS 817 HA 0.35 0.13 0.62 -0.75 4.63 4.97 2kwqA5 HIS 817 HB2 0.11 -0.05 0.04 -0.04 3.26 3.32 2kwqA5 HIS 817 HB3 0.09 0.09 -0.12 -0.04 3.20 3.22 2kwqA5 HIS 817 HD2 0.15 -0.01 -0.11 -0.04 6.97 6.96 2kwqA5 HIS 817 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2kwqA5 CYS 818 H -0.02 0.64 0.15 -0.55 8.50 8.73 2kwqA5 CYS 818 HA 0.19 0.07 0.37 -0.75 4.58 4.46 2kwqA5 CYS 818 HB2 -0.58 0.12 0.08 -0.04 2.97 2.55 2kwqA5 CYS 818 HB3 -0.16 -0.16 0.17 -0.04 2.97 2.77 2kwqA5 SER 819 H 0.20 0.18 0.16 -0.55 8.46 8.46 2kwqA5 SER 819 HA 0.09 0.17 0.47 -0.75 4.49 4.46 2kwqA5 SER 819 HB2 0.11 -0.02 0.06 -0.04 3.95 4.06 2kwqA5 SER 819 HB3 0.08 0.05 0.11 -0.04 3.93 4.12 2kwqA5 THR 820 H 0.02 -0.13 -0.27 -0.55 8.28 7.35 2kwqA5 THR 820 HA 0.02 0.25 0.67 -0.75 4.39 4.57 2kwqA5 THR 820 HB -0.02 -0.14 0.06 -0.04 4.32 4.17 2kwqA5 THR 820 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.13 2kwqA5 CYS 821 H -0.05 -0.16 0.00 -0.55 8.50 7.75 2kwqA5 CYS 821 HA -0.02 0.30 0.81 -0.75 4.58 4.92 2kwqA5 CYS 821 HB2 -0.05 0.08 0.09 -0.04 2.97 3.06 2kwqA5 CYS 821 HB3 -0.05 0.05 -0.10 -0.04 2.97 2.82 2kwqA5 GLY 822 H -0.02 -0.03 0.02 -0.55 8.43 7.85 2kwqA5 GLY 822 HA2 0.08 0.21 0.30 -0.51 4.01 4.09 2kwqA5 GLY 822 HA3 0.05 0.15 0.37 -0.51 4.01 4.06 2kwqA5 LEU 823 H -0.06 -0.04 -0.29 -0.55 8.37 7.44 2kwqA5 LEU 823 HA 0.03 0.24 0.70 -0.75 4.35 4.56 2kwqA5 LEU 823 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.60 2kwqA5 LEU 823 HB3 -0.03 0.11 -0.00 -0.04 1.64 1.67 2kwqA5 LEU 823 HG -0.10 -0.01 -0.10 -0.04 1.64 1.38 2kwqA5 LEU 823 HD13 -0.26 -0.04 -0.25 -0.04 0.93 0.33 2kwqA5 LEU 823 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.75 2kwqA5 PHE 824 H -0.13 0.25 0.08 -0.55 8.34 7.98 2kwqA5 PHE 824 HA -0.44 0.06 0.80 -0.75 4.62 4.29 2kwqA5 PHE 824 HB2 -0.89 0.03 -0.07 -0.04 3.15 2.18 2kwqA5 PHE 824 HB3 -0.28 0.02 0.17 -0.04 3.06 2.92 2kwqA5 PHE 824 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.04 2kwqA5 PHE 824 HE2 0.12 0.01 -0.24 -0.04 7.38 7.24 2kwqA5 PHE 824 HZ 0.07 0.11 -0.04 -0.04 7.32 7.41 2kwqA5 LYS 825 H -0.82 0.10 -0.00 -0.55 8.42 7.14 2kwqA5 LYS 825 HA -0.21 0.22 0.58 -0.75 4.32 4.15 2kwqA5 LYS 825 HB2 -0.30 -0.13 0.01 -0.04 1.87 1.41 2kwqA5 LYS 825 HB3 -0.17 0.06 0.20 -0.04 1.79 1.84 2kwqA5 LYS 825 HG2 -0.14 -0.08 -0.44 -0.04 1.46 0.77 2kwqA5 LYS 825 HG3 -0.11 -0.03 -0.05 -0.04 1.46 1.23 2kwqA5 LYS 825 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 2kwqA5 LYS 825 HD3 -0.04 0.13 0.19 -0.04 1.68 1.91 2kwqA5 LYS 825 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.87 2kwqA5 LYS 825 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2kwqA5 TRP 826 H -0.75 0.05 0.03 -0.55 7.97 6.75 2kwqA5 TRP 826 HA -0.12 0.12 0.40 -0.75 4.62 4.27 2kwqA5 TRP 826 HB2 -0.50 0.05 0.02 -0.04 3.23 2.76 2kwqA5 TRP 826 HB3 -0.16 0.02 -0.09 -0.04 3.23 2.96 2kwqA5 TRP 826 HD1 -1.06 0.10 -0.07 -0.04 7.22 6.16 2kwqA5 TRP 826 HE1 -0.09 0.55 -0.09 -0.04 10.20 10.54 2kwqA5 TRP 826 HE3 0.02 0.07 -0.46 -0.04 7.59 7.17 2kwqA5 TRP 826 HZ2 -0.01 0.02 -0.26 -0.04 7.44 7.16 2kwqA5 TRP 826 HZ3 0.03 0.09 -0.35 -0.04 7.13 6.85 2kwqA5 TRP 826 HH2 0.01 -0.01 -0.29 -0.04 7.19 6.87 2kwqA5 GLU 827 H 0.32 0.54 0.39 -0.55 8.60 9.31 2kwqA5 GLU 827 HA 0.18 0.10 0.82 -0.75 4.29 4.63 2kwqA5 GLU 827 HB2 0.07 0.04 -0.02 -0.04 2.09 2.14 2kwqA5 GLU 827 HB3 0.11 0.02 0.13 -0.04 1.99 2.20 2kwqA5 GLU 827 HG2 0.07 0.14 -0.19 -0.04 2.34 2.32 2kwqA5 GLU 827 HG3 0.08 -0.04 0.09 -0.04 2.34 2.43 2kwqA5 ARG 828 H 0.19 0.13 0.17 -0.55 8.46 8.40 2kwqA5 ARG 828 HA -0.24 0.13 0.66 -0.75 4.34 4.13 2kwqA5 ARG 828 HB2 0.17 0.03 0.15 -0.04 1.90 2.21 2kwqA5 ARG 828 HB3 0.05 -0.05 0.17 -0.04 1.80 1.93 2kwqA5 ARG 828 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 2kwqA5 ARG 828 HG3 -0.10 0.06 -0.16 -0.04 1.67 1.43 2kwqA5 ARG 828 HD2 -0.97 0.17 0.13 -0.04 3.22 2.51 2kwqA5 ARG 828 HD3 -0.31 -0.03 -0.01 -0.04 3.22 2.83 2kwqA5 VAL 829 H -0.20 0.73 0.50 -0.55 8.24 8.72 2kwqA5 VAL 829 HA -0.01 0.10 0.79 -0.75 4.13 4.26 2kwqA5 VAL 829 HB -0.00 -0.09 0.11 -0.04 2.12 2.09 2kwqA5 VAL 829 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 2kwqA5 VAL 829 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 2kwqA5 GLY 830 H -0.01 0.05 0.12 -0.55 8.43 8.04 2kwqA5 GLY 830 HA2 0.03 0.13 0.55 -0.51 4.01 4.22 2kwqA5 GLY 830 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.85 2kwqA5 MET 831 H -0.02 0.03 0.16 -0.55 8.47 8.09 2kwqA5 MET 831 HA -0.57 0.07 0.42 -0.75 4.52 3.68 2kwqA5 MET 831 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 2kwqA5 MET 831 HB3 -0.06 -0.04 0.05 -0.04 2.03 1.95 2kwqA5 MET 831 HG2 -0.15 0.17 -0.22 -0.04 2.63 2.39 2kwqA5 MET 831 HG3 -0.20 -0.07 0.02 -0.04 2.56 2.28 2kwqA5 MET 831 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 2kwqA5 LEU 832 H -0.77 0.09 0.14 -0.55 8.37 7.28 2kwqA5 LEU 832 HA -0.22 0.10 0.60 -0.75 4.35 4.08 2kwqA5 LEU 832 HB2 -0.38 -0.04 0.02 -0.04 1.64 1.21 2kwqA5 LEU 832 HB3 -0.20 0.05 -0.04 -0.04 1.64 1.42 2kwqA5 LEU 832 HG -0.22 -0.02 -0.03 -0.04 1.64 1.33 2kwqA5 LEU 832 HD13 -0.15 0.02 -0.06 -0.04 0.93 0.70 2kwqA5 LEU 832 HD23 -0.80 0.03 -0.01 -0.04 0.89 0.07 2kwqA5 LYS 833 H -0.12 0.20 0.18 -0.55 8.42 8.13 2kwqA5 LYS 833 HA -0.08 0.15 0.77 -0.75 4.32 4.40 2kwqA5 LYS 833 HB2 -0.06 -0.02 0.06 -0.04 1.87 1.81 2kwqA5 LYS 833 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 2kwqA5 LYS 833 HG2 -0.07 0.02 -0.22 -0.04 1.46 1.14 2kwqA5 LYS 833 HG3 -0.05 -0.01 -0.05 -0.04 1.46 1.31 2kwqA5 LYS 833 HD2 -0.07 0.16 -0.05 -0.04 1.69 1.68 2kwqA5 LYS 833 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.48 2kwqA5 LYS 833 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2kwqA5 LYS 833 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.96 2kwqA5 GLU 834 H -0.05 0.29 0.17 -0.55 8.60 8.46 2kwqA5 GLU 834 HA -0.04 0.09 0.56 -0.75 4.29 4.15 2kwqA5 GLU 834 HB2 -0.04 0.00 0.06 -0.04 2.09 2.08 2kwqA5 GLU 834 HB3 -0.06 0.10 -0.15 -0.04 1.99 1.84 2kwqA5 GLU 834 HG2 -0.06 -0.03 -0.17 -0.04 2.34 2.03 2kwqA5 GLU 834 HG3 -0.04 0.02 -0.19 -0.04 2.34 2.08 2kwqA5 LYS 835 H -0.03 0.28 0.19 -0.55 8.42 8.31 2kwqA5 LYS 835 HA -0.02 0.09 0.54 -0.75 4.32 4.18 2kwqA5 LYS 835 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 2kwqA5 LYS 835 HB3 -0.02 0.10 -0.21 -0.04 1.79 1.62 2kwqA5 LYS 835 HG2 -0.02 0.02 -0.32 -0.04 1.46 1.11 2kwqA5 LYS 835 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.31 2kwqA5 LYS 835 HD2 -0.02 -0.01 -0.22 -0.04 1.69 1.40 2kwqA5 LYS 835 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2kwqA5 LYS 835 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.82 2kwqA5 LYS 835 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 2kwqA5 THR 836 H -0.01 0.23 0.18 -0.55 8.28 8.12 2kwqA5 THR 836 HA -0.01 0.10 0.78 -0.75 4.39 4.51 2kwqA5 THR 836 HB -0.01 0.07 -0.08 -0.04 4.32 4.26 2kwqA5 THR 836 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2kwqA5 GLY 837 H -0.01 0.10 0.06 -0.55 8.43 8.03 2kwqA5 GLY 837 HA2 -0.01 0.12 0.65 -0.51 4.01 4.26 2kwqA5 GLY 837 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 2kwqA5 PRO 838 HA -0.00 0.10 0.51 -0.51 4.44 4.54 2kwqA5 PRO 838 HB2 -0.00 -0.05 0.08 -0.04 2.28 2.27 2kwqA5 PRO 838 HB3 -0.00 0.07 0.14 -0.04 2.02 2.18 2kwqA5 PRO 838 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.04 2kwqA5 PRO 838 HG3 -0.00 0.11 0.07 -0.04 2.03 2.17 2kwqA5 PRO 838 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2kwqA5 PRO 838 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2kwqA5 LYS 839 H -0.00 0.16 0.18 -0.55 8.42 8.20 2kwqA5 LYS 839 HA -0.00 0.13 0.28 -0.75 4.32 3.97 2kwqA5 LYS 839 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 2kwqA5 LYS 839 HB3 -0.00 0.03 0.13 -0.04 1.79 1.91 2kwqA5 LYS 839 HG2 -0.00 -0.08 0.11 -0.04 1.46 1.46 2kwqA5 LYS 839 HG3 -0.00 0.05 -0.11 -0.04 1.46 1.35 2kwqA5 LYS 839 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 2kwqA5 LYS 839 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2kwqA5 LYS 839 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2kwqA5 LYS 839 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2kwqA5 LEU 840 H -0.00 0.00 -0.25 -0.55 8.37 7.57 2kwqA5 LEU 840 HA -0.00 0.16 0.63 -0.75 4.35 4.38 2kwqA5 LEU 840 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.55 2kwqA5 LEU 840 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 2kwqA5 LEU 840 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 2kwqA5 LEU 840 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2kwqA5 LEU 840 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2kwqA5 GLY 841 H -0.00 0.07 -0.25 -0.55 8.43 7.70 2kwqA5 GLY 841 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 2kwqA5 GLY 841 HA3 -0.00 0.10 0.66 -0.51 4.01 4.27 2kwqA5 GLY 842 H -0.00 0.20 0.05 -0.55 8.43 8.13 2kwqA5 GLY 842 HA2 -0.00 0.11 0.13 -0.51 4.01 3.74 2kwqA5 GLY 842 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80